Information card for entry 1549279

Structure parameters

• Formula: C18 H20 Br N O
• Calculated formula: C18 H20 Br N O
• SMILES: c1(ccc(cc1)C1=C(C(=C(C1)C)C)N/C(C)=C\C(=O)C)Br
• Title of publication: Gold-catalyzed (4 + 2)-annulations between α-alkyl alkenylgold carbenes and benzisoxazoles with reactive alkyl groups.
• Authors of publication: Mokar, Bhanudas Dattatray; Jadhav, Prakash D.; Pandit, Y. B.; Liu, Rai-Shung
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 4488 - 4492
• a: 7.6388 ± 0.001 Å
• b: 11.2206 ± 0.0013 Å
• c: 11.3511 ± 0.0013 Å
• α: 116.079 ± 0.003°
• β: 109.218 ± 0.004°
• γ: 91.505 ± 0.004°
• Cell volume: 808.23 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No